Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay

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Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay

C24H25ClFN5O2 structureC24H25ClFN5O2 structure
Molecular Formula C24H25ClFN5O2
Average mass 469.939 Da
Density 1.3±0.1 g/cm3
Boiling Point 665.7±55.0 °C at 760 mmHg
Flash Point 356.4±31.5 °C
Molar Refractivity 129.5±0.3 cm3
Polarizability 51.3±0.5 10-24cm3
Surface Tension 62.2±3.0 dyne/cm
Molar Volume 349.5±3.0 cm3

  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:
      187 °C (Decomposes) LabNetwork LN01269792
    • Experimental Boiling Point:
      665.7 °C Biosynth J-500784
    • Experimental Gravity:
      356.4 g/mL Biosynth J-500784
    • Experimental Solubility:
      DMSO 75 mg/mL; Water <1 mg/mL; Ethanol <1 mg/mL MedChem Express HY-13272
  • Miscellaneous
    • Bio Activity:
      Dacomitinib(PF299804; PF-00299804) is a potent, orally available, irreversible tyrosine kinase HER 1 (EGFR), HER2 and HER4 inhibitor with IC50 of 6, 45.7 and 73.7 nM for EGFR, ERBB2 and ERBB4, respectively. MedChem Express HY-13272
      Dacomitinib(PF299804; PF-00299804) is a potent, orally available, irreversible tyrosine kinase HER 1 (EGFR), HER2 and HER4 inhibitor with IC50 of 6, 45.7 and 73.7 nM for EGFR, ERBB2 and ERBB4, respectively. ;IC50 value: 6 nM/ 45.7 nM/ 73.7 nM(EGFR/HER2/HER4);Target: EGFR;The phase II clinical trials for Dacomitinib(PF299804) was performing in the treatment of advanced gastric cancer. MedChem Express HY-13272. Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay .
      EGFR MedChem Express HY-13272
      JAK/STAT Signaling MedChem Express HY-13272
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-13272

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 665.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 137.05
ACD/KOC (pH 7.4): 674.77
Polar Surface Area: 79 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 349.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 640.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 278.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method)
 Subcooled liquid VP: 6.53E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.2734
 log Kow used: 4.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 65.88 mg/L  

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 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Acrylamides. Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay .

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.375E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.23 (KowWin est)
 Log Kaw used: -19.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.479
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5655
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.0450 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.9040 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3729
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.6820
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.71E-010 Pa (6.53E-012 mm Hg)
 Log Koa (Koawin est ): 23.479
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.45E+003 
 Octanol/air (Koa) model: 7.4E+010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 355.6615 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 358.3214 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 21.653 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 21.492 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.779E+005 . Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay .
 Log Koc: 5.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.555 (BCF = 358.8)
 log Kow used: 4.23 (estimated)

 Volatilization from Water:
 Henry LC: 1.38E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.197E+017 hours (3.832E+016 days)
 Half-Life from Model Lake : 1.003E+019 hours (4.181E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 41.52 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 41.11 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.1e-010 0.711 1000 
 Water 3.83 4.32e+003 1000 
 Soil 93.2 8.64e+003 1000 
 Sediment 2.99 3.89e+004 0 
 Persistence Time: 8.31e+003 hr.Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay .

Dacomitinib

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PubChem CID: 11511120
Structure:
Dacomitinib_small.png
Dacomitinib_3D_Structure.png
Find Similar Structures
Molecular Formula: C24H25ClFN5O2
Synonyms:

Dacomitinib

1110813-31-4

PF299804

Dacomitinib (PF299804, PF299)

PF-00299804

More…
Molecular Weight: 469.9 g/mol
Dates:
  • Modify:2020-07-12
  • Create:2006-10-26

Dacomitinib is a highly selective, orally bioavailable small-molecule inhibitor of the HER family of tyrosine kinases with potential antineoplastic activity. Dacomitinib specifically and irreversibly binds to and inhibits human Her-1, Her-2, and Her-4, resulting in the proliferation inhibition and apoptosis of tumor cells that overexpress these receptors.

Dacomitinib is a multi-kinase receptor inhibitor used in the therapy of cases of non-small cell lung cancer that harbor activating mutations in the epidermal growth factor receptor gene (EGFR). Dacomitinib is associated with high rate of transient serum aminotransferase elevations during therapy but has not been linked to instances of clinically apparent acute liver injury.

Dacomitinib is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, a member of piperidines, an enamide, a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and a secondary carboxamide.Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay
1Structures

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1.12D Structure

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Find Similar Structures
Chemical Structure Depiction
Dacomitinib.png

1.23D Conformer

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Interactive Chemical Structure Model

1.3Crystal Structures

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PDBe Ligand Code 1C9
PDBe Structure Code 4I23
PDBe Conformer
Interactive Chemical Structure Model

2Names and Identifiers

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2.1Computed Descriptors

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2.1.1IUPAC Name

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(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2InChI

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InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3InChI Key

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LVXJQMNHJWSHET-AATRIKPKSA-N

Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4Canonical SMILES

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COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4

Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.1.5Isomeric SMILES

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COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4

Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2Molecular Formula

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C24H25ClFN5O2

Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3Other Identifiers

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2.3.1CAS

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1110813-31-4

2.3.2Deprecated CAS

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1006885-28-4

2.3.3UNII

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2XJX250C20

2.3.4DSSTox Substance ID

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DTXSID50149493

2.3.5Wikipedia

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Dacomitinib

2.4Synonyms

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2.4.1MeSH Entry Terms

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dacomitinib

N-(4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-2-butenamide

PF 00299804

PF-00299804

PF00299804

Vizimpro

2.4.2Depositor-Supplied Synonyms

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Dacomitinib

1110813-31-4

PF299804

Dacomitinib (PF299804, PF299)

PF-00299804

UNII-2XJX250C20

pf00299804

(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide

(E)-N-(4-((3-chloro-4-fluorophenyl)aMino)-7-Methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enaMide. Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay .

2XJX250C20

PF 00299804-03

PF-00299804-03

C24H25ClFN5O2

(2e)-N-{4-[(3-Chloro-4-Fluorophenyl)amino]-7-Methoxyquinazolin-6-Yl}-4-(Piperidin-1-Yl)but-2-Enamide

J-500784

Dacomitinib [USAN:INN]

Vizimpro

1042385-75-0

dacomitinibum

DACOMITINIB HYDRATE

PF299

(E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide

Dacomitinib (INN)

Dacomitinib anhydrous

PF-299804

PF 00299804

cc-194

Dacomitinib (PF299804)

MLS006011275

GTPL7422

CHEMBL2110732

PF-00299804 dacomitinib

CHEBI:91466

DTXSID50149493

EX-A030

QCR-174

CHEBI:132268

BDBM112499

AOB87383

AOB87735

BCP02530

ABP000126

PF-299

s2727

ZINC72266312

AKOS025401818

CCG-264987

CS-0500

DB11963

SB21754

US8623883, No. 2

NCGC00263185-09

AC-25915

AS-57686

HY-13272

SC-94589

SMR004703025

PF299804|||PF299

AB0035896

D5450

SW219155-1

Y0338

D09883

Dacomitinib (PF299804, PF-00299804)

PF-299804 (Dacomitinib PF-00299804)

Q-4059

Q17130597

(2E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide

(E)-N-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-, (2E)-

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3Chemical and Physical Properties

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3.1Computed Properties

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Property Name Property Value Reference
Molecular Weight 469.9 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
XLogP3-AA 4.4 Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Hydrogen Bond Donor Count 2 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Hydrogen Bond Acceptor Count 7 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Rotatable Bond Count 7 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Exact Mass 469.168081 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Monoisotopic Mass 469.168081 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Topological Polar Surface Area 79.4 Ų Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Heavy Atom Count 33 Computed by PubChem
Formal Charge 0 Computed by PubChem
Complexity 665 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Isotope Atom Count 0 Computed by PubChem
Defined Atom Stereocenter Count 0 Computed by PubChem
Undefined Atom Stereocenter Count 0 Computed by PubChem
Defined Bond Stereocenter Count 1 Computed by PubChem
Undefined Bond Stereocenter Count 0 Computed by PubChem
Covalently-Bonded Unit Count 1 Computed by PubChem
Compound Is Canonicalized Yes Computed by PubChem (release 2019.01.04)

3.2Experimental Properties

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3.2.1Boiling Point

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665.7 ºC at 760 mmHg

‘MSDS’

3.2.2Melting Point

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184-187 ºC

Williams J., et al. (2014). Canc. Treatment Rev. 40, 917.

3.2.3Solubility

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<1 mg/mL

‘MSDS’

3.2.4Octanol/Water Partition Coefficient

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3.92

‘MSDS’

Dacomitinib Anhydrous C24H25CLFN5O2 Structure Essay

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